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N-(1,4,5,6-Tetrahydro-4,6-Dioxo-2-Pyrimidinyl)Cyanamide
CAS: 55067-10-2 | C5H4N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55067-10-2
Molecular Formula:
C5H4N4O2
Molecular Mass:
152.11 g/mol
Names and Synonyms:
N-(1,4,5,6-Tetrahydro-4,6-Dioxo-2-Pyrimidinyl)Cyanamide
Cyanamide, N-(1,4,5,6-tetrahydro-4,6-dioxo-2-pyrimidinyl)-
Cyanamide, (1,4,5,6-tetrahydro-4,6-dioxo-2-pyrimidinyl)-
2-Pyrimidinecarbamonitrile, 4,6-dihydroxy-
N-(1,4,5,6-Tetrahydro-4,6-dioxo-2-pyrimidinyl)cyanamide
Cyanoiminobarbituric acid
Identifiers:
SMILES:
N#CN=C1N=C(O)CC(O)=N1
InChI:
InChI=1S/C5H4N4O2/c6-2-7-5-8-3(10)1-4(11)9-5/h1H2,(H2,7,8,9,10,11)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.11 g/mol | CAS Common Chemistry |
| 152.113 g/mol | RDKit | |
| 152.033425368 g/mol | RDKit | |
| Canonical SMILES | N#CNC1=NC(=O)CC(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4O2/c6-2-7-5-8-3(10)1-4(11)9-5/h1H2,(H2,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JCHNBNRIALLIDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(1,4,5,6-Tetrahydro-4,6-dioxo-2-pyrimidinyl)cyanamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 101.33 Ų | RDKit |
| LogP | 0.14017999999999997 | RDKit |
| Molar Refractivity | 37.79259999999999 | RDKit |
